Full CI calibration of model hamiltonian, large basis set studies of the H2-H2 van der Waals interaction.

Large basis set study of the stability o

Large basis set study of the stability of (H2S)2: the importance of 3d functions in weak interaction of second row molecules

✍ Glenisson de Oliveira; Clifford E. Dykstra 📂 Article 📅 1995 🏛 Elsevier Science 🌐 English ⚖ 519 KB

Correlated ab initio calculations on the stability and structure of the weakly bound dimer of H2S have been carried with extended basis sets. One sulfur 3d function is deficient for describing electrical interaction and dispersion. This is partly masked by an exaggeration of permanent moment interac